#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:09:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179048 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/10/4301008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301008
loop_
_publ_author_name
'Zhong-Hai Ni'
'Hui-Zhong Kou'
'Yi-Hua Zhao'
'Lei Zheng'
'Ru-Ji Wang'
'Ai-Li Cui'
'Osamu Sato'
_publ_section_title
;

[Fe(bpb)(CN)2]- as a Versatile Building Block for the Design of Novel

Low-Dimensional Heterobimetallic Systems: Synthesis, Crystal Structures,

and Magnetic Properties of Cyano-Bridged FeIII-NiII Complexes [(bpb)2-=

1,2-Bis(pyridine-2-carboxamido)benzenate]

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2050
_journal_page_last               2059
_journal_paper_doi               10.1021/ic0489903
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H56 Cl Fe N14 Ni O6'
_chemical_formula_weight         1075.08
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.197(16)
_cell_angle_beta                 94.706(17)
_cell_angle_gamma                107.583(17)
_cell_formula_units_Z            2
_cell_length_a                   12.031(3)
_cell_length_b                   15.177(4)
_cell_length_c                   15.386(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      5.9
_cell_volume                     2529.0(12)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  'SHELXTL (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       /w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10110
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, et. al., 1968'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         8731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                7282
_reflns_number_total             8731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0489903si20041029_042434_8.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2528.9(10)
_cod_database_code               4301008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17043(6) 0.46371(5) 0.19768(5) 0.03618(19) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.5000 0.0000 0.0376(2) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.5000 0.5000 0.0415(2) Uani 1 2 d S . .
Cl1 Cl 0.63005(17) 0.70628(14) 0.43816(13) 0.0741(5) Uani 1 1 d . . .
N11 N -0.1029(4) 0.5720(4) 0.4552(3) 0.0525(12) Uani 1 1 d . . .
H2C H -0.1318 0.6009 0.5040 0.063 Uiso 1 1 calc R . .
C1 C 0.2789(4) 0.4825(3) 0.1108(3) 0.0359(11) Uani 1 1 d . . .
C2 C 0.0970(4) 0.4614(4) 0.3060(4) 0.0383(11) Uani 1 1 d . . .
N2 N 0.0587(4) 0.4682(3) 0.3732(3) 0.0456(11) Uani 1 1 d . . .
N3 N 0.2250(4) 0.6090(3) 0.2511(3) 0.0430(10) Uani 1 1 d . . .
N1 N 0.3487(4) 0.4911(3) 0.0635(3) 0.0421(10) Uani 1 1 d . . .
N6 N 0.2786(4) 0.4071(3) 0.2511(3) 0.0432(10) Uani 1 1 d . . .
N5 N 0.0899(4) 0.3310(3) 0.1276(3) 0.0449(10) Uani 1 1 d . . .
N7 N 0.5149(5) 0.3777(4) 0.0282(3) 0.0543(12) Uani 1 1 d . . .
H4C H 0.5726 0.3614 -0.0003 0.065 Uiso 1 1 calc R . .
N4 N 0.0425(4) 0.4843(3) 0.1382(3) 0.0429(10) Uani 1 1 d . . .
N8 N 0.6017(4) 0.5779(4) 0.1291(3) 0.0516(12) Uani 1 1 d . . .
H5C H 0.5525 0.5921 0.1685 0.062 Uiso 1 1 calc R . .
N10 N -0.1471(4) 0.3756(4) 0.4432(3) 0.0545(12) Uani 1 1 d . . .
H1A H -0.1356 0.3427 0.3874 0.065 Uiso 1 1 calc R . .
C9 C -0.0409(5) 0.3996(4) 0.0737(4) 0.0482(13) Uani 1 1 d . . .
O1 O -0.0558(4) 0.5964(4) 0.1480(4) 0.0784(14) Uani 1 1 d . . .
C7 C 0.1387(5) 0.6443(4) 0.2325(4) 0.0498(13) Uani 1 1 d . . .
C14 C -0.0127(5) 0.3146(4) 0.0670(4) 0.0491(13) Uani 1 1 d . . .
C3 C 0.3297(6) 0.6716(4) 0.3024(4) 0.0553(15) Uani 1 1 d . . .
H3A H 0.3900 0.6478 0.3145 0.066 Uiso 1 1 calc R . .
C8 C 0.0290(5) 0.5729(5) 0.1674(4) 0.0532(14) Uani 1 1 d . . .
C20 C 0.3698(5) 0.4497(5) 0.3214(4) 0.0553(15) Uani 1 1 d . . .
H20A H 0.3916 0.5164 0.3509 0.066 Uiso 1 1 calc R . .
C16 C 0.2462(5) 0.3094(4) 0.2106(4) 0.0523(14) Uani 1 1 d . . .
N9 N 0.6415(5) 0.7346(4) 0.1031(4) 0.0728(17) Uani 1 1 d . . .
C24 C 0.6916(6) 0.6706(5) 0.1325(5) 0.071(2) Uani 1 1 d . . .
H24A H 0.7350 0.7039 0.1950 0.086 Uiso 1 1 calc R . .
H24B H 0.7476 0.6564 0.0936 0.086 Uiso 1 1 calc R . .
N12 N 0.0680(6) 0.7219(4) 0.4832(4) 0.0701(16) Uani 1 1 d . . .
O2 O 0.1029(5) 0.1762(3) 0.0938(4) 0.103(2) Uani 1 1 d . . .
C23 C 0.6528(6) 0.5095(6) 0.1563(4) 0.070(2) Uani 1 1 d . . .
H23B H 0.6806 0.5329 0.2223 0.084 Uiso 1 1 calc R . .
H23A H 0.7195 0.5054 0.1261 0.084 Uiso 1 1 calc R . .
C19 C 0.4331(6) 0.3985(6) 0.3521(5) 0.0697(19) Uani 1 1 d . . .
H19A H 0.4963 0.4306 0.4013 0.084 Uiso 1 1 calc R . .
C35 C -0.2041(6) 0.4935(6) 0.3881(5) 0.071(2) Uani 1 1 d . . .
H35A H -0.1793 0.4707 0.3300 0.086 Uiso 1 1 calc R . .
H35B H -0.2676 0.5183 0.3771 0.086 Uiso 1 1 calc R . .
O6 O 0.5233(5) 0.6892(5) 0.4727(4) 0.107(2) Uani 1 1 d . . .
C36 C -0.0359(7) 0.6490(5) 0.4185(5) 0.0678(19) Uani 1 1 d . . .
H36A H -0.0108 0.6184 0.3630 0.081 Uiso 1 1 calc R . .
H36B H -0.0884 0.6815 0.4017 0.081 Uiso 1 1 calc R . .
C17 C 0.3089(7) 0.2554(5) 0.2379(5) 0.073(2) Uani 1 1 d . . .
H17A H 0.2873 0.1889 0.2074 0.088 Uiso 1 1 calc R . .
C15 C 0.1388(6) 0.2639(5) 0.1366(5) 0.0615(16) Uani 1 1 d . . .
C22 C 0.5566(7) 0.4091(5) 0.1282(4) 0.0689(19) Uani 1 1 d . . .
H22A H 0.5885 0.3628 0.1438 0.083 Uiso 1 1 calc R . .
H22B H 0.4913 0.4125 0.1605 0.083 Uiso 1 1 calc R . .
C21 C 0.4011(7) 0.2904(5) -0.0075(5) 0.074(2) Uani 1 1 d . . .
H21B H 0.4147 0.2347 0.0044 0.088 Uiso 1 1 calc R . .
H21A H 0.3405 0.3045 0.0262 0.088 Uiso 1 1 calc R . .
C18 C 0.4025(7) 0.3008(6) 0.3097(6) 0.079(2) Uani 1 1 d . . .
H18A H 0.4445 0.2655 0.3294 0.095 Uiso 1 1 calc R . .
C25 C 0.5789(7) 0.7849(5) 0.1668(6) 0.078(2) Uani 1 1 d . . .
H25A H 0.5897 0.7729 0.2251 0.094 Uiso 1 1 calc R . .
H25B H 0.4947 0.7592 0.1416 0.094 Uiso 1 1 calc R . .
C34 C -0.2475(6) 0.4103(6) 0.4269(5) 0.0722(19) Uani 1 1 d . . .
H34A H -0.2743 0.4325 0.4842 0.087 Uiso 1 1 calc R . .
H34B H -0.3132 0.3576 0.3837 0.087 Uiso 1 1 calc R . .
C6 C 0.1549(7) 0.7435(5) 0.2684(5) 0.0712(19) Uani 1 1 d . . .
H6A H 0.0942 0.7667 0.2559 0.085 Uiso 1 1 calc R . .
C10 C -0.1418(5) 0.3955(6) 0.0180(4) 0.0620(17) Uani 1 1 d . . .
H10A H -0.1607 0.4514 0.0225 0.074 Uiso 1 1 calc R . .
C13 C -0.0857(6) 0.2256(5) 0.0038(5) 0.0700(19) Uani 1 1 d . . .
H13A H -0.0681 0.1689 -0.0017 0.084 Uiso 1 1 calc R . .
C4 C 0.3499(7) 0.7712(5) 0.3377(5) 0.0714(19) Uani 1 1 d . . .
H4A H 0.4236 0.8135 0.3717 0.086 Uiso 1 1 calc R . .
C37 C 0.0470(9) 0.7902(6) 0.5631(6) 0.087(2) Uani 1 1 d . . .
H37A H -0.0114 0.7537 0.5914 0.105 Uiso 1 1 calc R . .
H37B H 0.1201 0.8230 0.6079 0.105 Uiso 1 1 calc R . .
C5 C 0.2613(8) 0.8064(5) 0.3224(5) 0.078(2) Uani 1 1 d . . .
H5A H 0.2727 0.8723 0.3482 0.094 Uiso 1 1 calc R . .
C27 C 0.5692(8) 0.9510(5) 0.2494(6) 0.077(2) Uani 1 1 d . . .
O4 O 0.7097(6) 0.6789(6) 0.4884(5) 0.131(3) Uani 1 1 d . . .
O3 O 0.6086(7) 0.6540(6) 0.3451(4) 0.130(3) Uani 1 1 d . . .
C33 C -0.1669(6) 0.3084(5) 0.4998(5) 0.0684(19) Uani 1 1 d . . .
H33A H -0.1841 0.3409 0.5583 0.082 Uiso 1 1 calc R . .
H33B H -0.2357 0.2511 0.4683 0.082 Uiso 1 1 calc R . .
C38 C 0.0065(12) 0.8620(7) 0.5408(8) 0.128(4) Uani 1 1 d . . .
H38A H -0.0725 0.8299 0.5040 0.154 Uiso 1 1 calc R . .
H38B H 0.0581 0.8910 0.5036 0.154 Uiso 1 1 calc R . .
C11 C -0.2121(6) 0.3068(7) -0.0436(5) 0.078(2) Uani 1 1 d . . .
H11A H -0.2792 0.3030 -0.0811 0.093 Uiso 1 1 calc R . .
C41 C 0.0577(10) 1.1112(7) 0.7081(9) 0.114(4) Uani 1 1 d . . .
H41A H 0.0953 1.1762 0.7131 0.136 Uiso 1 1 calc R . .
C40 C 0.0665(8) 1.0382(6) 0.6336(7) 0.101(3) Uani 1 1 d . . .
H40A H 0.1135 1.0530 0.5910 0.121 Uiso 1 1 calc R . .
C12 C -0.1850(7) 0.2236(6) -0.0506(5) 0.085(2) Uani 1 1 d . . .
H12A H -0.2343 0.1646 -0.0927 0.102 Uiso 1 1 calc R . .
C32 C 0.6100(9) 0.9809(6) 0.3417(7) 0.097(3) Uani 1 1 d . . .
H32A H 0.6715 0.9628 0.3630 0.116 Uiso 1 1 calc R . .
O5 O 0.6774(10) 0.8034(6) 0.4484(9) 0.216(5) Uani 1 1 d . . .
C26 C 0.6254(9) 0.8937(6) 0.1824(7) 0.104(3) Uani 1 1 d . . .
H26B H 0.7103 0.9180 0.2047 0.125 Uiso 1 1 calc R . .
H26A H 0.6124 0.9048 0.1239 0.125 Uiso 1 1 calc R . .
C29 C 0.4327(11) 1.0354(8) 0.2816(11) 0.128(4) Uani 1 1 d . . .
H29A H 0.3713 1.0540 0.2608 0.153 Uiso 1 1 calc R . .
C28 C 0.4794(9) 0.9784(6) 0.2193(7) 0.099(3) Uani 1 1 d . . .
H28A H 0.4495 0.9587 0.1566 0.119 Uiso 1 1 calc R . .
C39 C 0.0033(10) 0.9435(6) 0.6251(7) 0.104(3) Uani 1 1 d . . .
C42 C -0.0030(14) 1.0904(10) 0.7723(8) 0.137(5) Uani 1 1 d . . .
H42A H -0.0060 1.1407 0.8221 0.164 Uiso 1 1 calc R . .
C43 C -0.0586(18) 0.9997(11) 0.7662(11) 0.209(9) Uani 1 1 d . . .
H43A H -0.0985 0.9848 0.8123 0.250 Uiso 1 1 calc R . .
C44 C -0.0568(15) 0.9263(9) 0.6893(10) 0.189(8) Uani 1 1 d . . .
H44A H -0.1003 0.8620 0.6831 0.227 Uiso 1 1 calc R . .
C30 C 0.4764(14) 1.0647(7) 0.3739(11) 0.137(5) Uani 1 1 d . . .
H30A H 0.4459 1.1040 0.4159 0.164 Uiso 1 1 calc R . .
C31 C 0.5644(12) 1.0357(8) 0.4031(8) 0.121(4) Uani 1 1 d . . .
H31A H 0.5934 1.0537 0.4658 0.146 Uiso 1 1 calc R . .
C46 C 0.223(5) 0.0340(18) -0.001(3) 0.39(4) Uani 1 1 d . . .
N13 N 0.281(4) 0.033(2) 0.034(2) 0.43(3) Uani 1 1 d . . .
C45 C 0.133(3) 0.001(3) -0.087(3) 0.50(4) Uani 1 1 d . . .
N14 N 0.773(2) 1.2500(16) 0.2353(11) 0.311(13) Uani 1 1 d . . .
C48 C 0.718(3) 1.1966(14) 0.1838(13) 0.238(12) Uani 1 1 d . . .
C47 C 0.614(2) 1.1445(16) 0.0972(17) 0.274(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N5 83.99(19) . . ?
N4 Fe1 C2 91.9(2) . . ?
N5 Fe1 C2 96.8(2) . . ?
N4 Fe1 C1 98.88(19) . . ?
N5 Fe1 C1 92.7(2) . . ?
C2 Fe1 C1 166.4(2) . . ?
N4 Fe1 N3 81.78(19) . . ?
N5 Fe1 N3 165.56(19) . . ?
C2 Fe1 N3 86.18(19) . . ?
C1 Fe1 N3 87.04(19) . . ?
N4 Fe1 N6 165.6(2) . . ?
N5 Fe1 N6 82.31(19) . . ?
C2 Fe1 N6 85.23(19) . . ?
C1 Fe1 N6 86.36(19) . . ?
N3 Fe1 N6 112.06(19) . . ?
N8 Ni1 N8 180.0 . 2_665 ?
N8 Ni1 N7 85.7(2) . . ?
N8 Ni1 N7 94.3(2) 2_665 . ?
N8 Ni1 N7 94.3(2) . 2_665 ?
N8 Ni1 N7 85.7(2) 2_665 2_665 ?
N7 Ni1 N7 180.00(6) . 2_665 ?
N8 Ni1 N1 87.33(18) . . ?
N8 Ni1 N1 92.67(18) 2_665 . ?
N7 Ni1 N1 91.20(18) . . ?
N7 Ni1 N1 88.80(18) 2_665 . ?
N8 Ni1 N1 92.67(18) . 2_665 ?
N8 Ni1 N1 87.33(18) 2_665 2_665 ?
N7 Ni1 N1 88.80(18) . 2_665 ?
N7 Ni1 N1 91.20(18) 2_665 2_665 ?
N1 Ni1 N1 180.0(2) . 2_665 ?
N10 Ni2 N10 180.0(3) 2_566 . ?
N10 Ni2 N11 94.3(2) 2_566 . ?
N10 Ni2 N11 85.7(2) . . ?
N10 Ni2 N11 85.7(2) 2_566 2_566 ?
N10 Ni2 N11 94.3(2) . 2_566 ?
N11 Ni2 N11 180.000(1) . 2_566 ?
N10 Ni2 N2 91.75(19) 2_566 . ?
N10 Ni2 N2 88.25(19) . . ?
N11 Ni2 N2 91.65(18) . . ?
N11 Ni2 N2 88.35(18) 2_566 . ?
N10 Ni2 N2 88.25(19) 2_566 2_566 ?
N10 Ni2 N2 91.75(19) . 2_566 ?
N11 Ni2 N2 88.35(18) . 2_566 ?
N11 Ni2 N2 91.65(18) 2_566 2_566 ?
N2 Ni2 N2 180.000(1) . 2_566 ?
O5 Cl1 O3 108.3(7) . . ?
O5 Cl1 O6 109.0(6) . . ?
O3 Cl1 O6 110.3(4) . . ?
O5 Cl1 O4 109.6(6) . . ?
O3 Cl1 O4 110.7(5) . . ?
O6 Cl1 O4 108.9(4) . . ?
C35 N11 C36 114.4(5) . . ?
C35 N11 Ni2 104.8(4) . . ?
C36 N11 Ni2 113.4(4) . . ?
C35 N11 H2C 108.0 . . ?
C36 N11 H2C 108.0 . . ?
Ni2 N11 H2C 108.0 . . ?
N1 C1 Fe1 174.5(4) . . ?
N2 C2 Fe1 174.3(5) . . ?
C2 N2 Ni2 172.7(4) . . ?
C3 N3 C7 118.9(5) . . ?
C3 N3 Fe1 129.5(4) . . ?
C7 N3 Fe1 111.5(4) . . ?
C1 N1 Ni1 166.7(4) . . ?
C20 N6 C16 117.8(5) . . ?
C20 N6 Fe1 130.0(4) . . ?
C16 N6 Fe1 112.1(4) . . ?
C15 N5 C14 126.9(5) . . ?
C15 N5 Fe1 118.6(4) . . ?
C14 N5 Fe1 114.4(4) . . ?
C22 N7 C21 114.5(5) . . ?
C22 N7 Ni1 105.7(4) . . ?
C21 N7 Ni1 112.6(4) . . ?
C22 N7 H4C 107.9 . . ?
C21 N7 H4C 107.9 . . ?
Ni1 N7 H4C 107.9 . . ?
C8 N4 C9 125.4(5) . . ?
C8 N4 Fe1 119.4(4) . . ?
C9 N4 Fe1 114.7(4) . . ?
C24 N8 C23 113.8(5) . . ?
C24 N8 Ni1 113.3(4) . . ?
C23 N8 Ni1 105.4(4) . . ?
C24 N8 H5C 108.0 . . ?
C23 N8 H5C 108.0 . . ?
Ni1 N8 H5C 108.0 . . ?
C34 N10 C33 114.4(5) . . ?
C34 N10 Ni2 105.7(4) . . ?
C33 N10 Ni2 113.3(4) . . ?
C34 N10 H1A 107.7 . . ?
C33 N10 H1A 107.7 . . ?
Ni2 N10 H1A 107.7 . . ?
C10 C9 C14 120.6(6) . . ?
C10 C9 N4 126.1(6) . . ?
C14 C9 N4 113.3(5) . . ?
N3 C7 C6 121.2(6) . . ?
N3 C7 C8 116.4(5) . . ?
C6 C7 C8 122.2(6) . . ?
N5 C14 C13 126.9(6) . . ?
N5 C14 C9 113.5(5) . . ?
C13 C14 C9 119.6(6) . . ?
N3 C3 C4 121.4(6) . . ?
N3 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
O1 C8 N4 129.1(6) . . ?
O1 C8 C7 121.8(6) . . ?
N4 C8 C7 109.0(5) . . ?
N6 C20 C19 122.6(6) . . ?
N6 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
N6 C16 C17 121.5(6) . . ?
N6 C16 C15 116.0(5) . . ?
C17 C16 C15 122.5(6) . . ?
C21 N9 C24 117.6(5) 2_665 . ?
C21 N9 C25 117.0(7) 2_665 . ?
C24 N9 C25 117.1(6) . . ?
N9 C24 N8 113.2(5) . . ?
N9 C24 H24A 108.9 . . ?
N8 C24 H24A 108.9 . . ?
N9 C24 H24B 108.9 . . ?
N8 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C33 N12 C36 116.8(5) 2_566 . ?
C33 N12 C37 115.3(6) 2_566 . ?
C36 N12 C37 117.2(6) . . ?
N8 C23 C22 108.6(5) . . ?
N8 C23 H23B 110.0 . . ?
C22 C23 H23B 110.0 . . ?
N8 C23 H23A 110.0 . . ?
C22 C23 H23A 110.0 . . ?
H23B C23 H23A 108.4 . . ?
C18 C19 C20 119.5(6) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
N11 C35 C34 108.7(5) . . ?
N11 C35 H35A 109.9 . . ?
C34 C35 H35A 109.9 . . ?
N11 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N12 C36 N11 113.7(5) . . ?
N12 C36 H36A 108.8 . . ?
N11 C36 H36A 108.8 . . ?
N12 C36 H36B 108.8 . . ?
N11 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
O2 C15 N5 127.6(6) . . ?
O2 C15 C16 121.5(6) . . ?
N5 C15 C16 110.8(5) . . ?
N7 C22 C23 108.1(5) . . ?
N7 C22 H22A 110.1 . . ?
C23 C22 H22A 110.1 . . ?
N7 C22 H22B 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
N9 C21 N7 113.5(5) 2_665 . ?
N9 C21 H21B 108.9 2_665 . ?
N7 C21 H21B 108.9 . . ?
N9 C21 H21A 108.9 2_665 . ?
N7 C21 H21A 108.9 . . ?
H21B C21 H21A 107.7 . . ?
C19 C18 C17 119.0(6) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
N9 C25 C26 110.7(6) . . ?
N9 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N9 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N10 C34 C35 107.8(5) . . ?
N10 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
N10 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.5 . . ?
C5 C6 C7 119.3(7) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C11 C10 C9 118.5(7) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C12 C13 C14 118.7(7) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C38 C37 N12 113.4(7) . . ?
C38 C37 H37A 108.9 . . ?
N12 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
N12 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C28 C27 C32 118.1(8) . . ?
C28 C27 C26 120.7(9) . . ?
C32 C27 C26 121.1(9) . . ?
N12 C33 N10 113.6(5) 2_566 . ?
N12 C33 H33A 108.9 2_566 . ?
N10 C33 H33A 108.9 . . ?
N12 C33 H33B 108.9 2_566 . ?
N10 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C37 C38 C39 113.9(9) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C42 C41 C40 121.5(11) . . ?
C42 C41 H41A 119.2 . . ?
C40 C41 H41A 119.2 . . ?
C39 C40 C41 117.6(11) . . ?
C39 C40 H40A 121.2 . . ?
C41 C40 H40A 121.2 . . ?
C11 C12 C13 121.5(7) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C31 C32 C27 122.4(10) . . ?
C31 C32 H32A 118.8 . . ?
C27 C32 H32A 118.8 . . ?
C27 C26 C25 114.2(7) . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
H26B C26 H26A 107.6 . . ?
C30 C29 C28 120.3(12) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C27 C28 C29 120.0(10) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C44 C39 C40 118.7(10) . . ?
C44 C39 C38 122.8(10) . . ?
C40 C39 C38 118.5(10) . . ?
C43 C42 C41 120.5(12) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C42 C43 C44 118.5(14) . . ?
C42 C43 H43A 120.7 . . ?
C44 C43 H43A 120.7 . . ?
C39 C44 C43 122.9(13) . . ?
C39 C44 H44A 118.6 . . ?
C43 C44 H44A 118.6 . . ?
C31 C30 C29 119.2(11) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C32 C31 C30 120.0(12) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
N13 C46 C45 156(4) . . ?
N14 C48 C47 157(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 1.877(4) . ?
Fe1 N5 1.897(4) . ?
Fe1 C2 1.953(5) . ?
Fe1 C1 1.961(5) . ?
Fe1 N3 1.999(4) . ?
Fe1 N6 2.001(4) . ?
Ni1 N8 2.064(4) . ?
Ni1 N8 2.064(4) 2_665 ?
Ni1 N7 2.074(5) . ?
Ni1 N7 2.074(5) 2_665 ?
Ni1 N1 2.122(4) . ?
Ni1 N1 2.122(4) 2_665 ?
Ni2 N10 2.066(5) 2_566 ?
Ni2 N10 2.066(5) . ?
Ni2 N11 2.074(5) . ?
Ni2 N11 2.074(5) 2_566 ?
Ni2 N2 2.109(4) . ?
Ni2 N2 2.109(4) 2_566 ?
Cl1 O5 1.368(8) . ?
Cl1 O3 1.388(6) . ?
Cl1 O6 1.409(6) . ?
Cl1 O4 1.410(6) . ?
N11 C35 1.483(8) . ?
N11 C36 1.486(8) . ?
N11 H2C 0.9100 . ?
C1 N1 1.157(6) . ?
C2 N2 1.157(6) . ?
N3 C3 1.345(7) . ?
N3 C7 1.348(7) . ?
N6 C20 1.332(7) . ?
N6 C16 1.354(7) . ?
N5 C15 1.352(8) . ?
N5 C14 1.397(7) . ?
N7 C22 1.472(8) . ?
N7 C21 1.519(9) . ?
N7 H4C 0.9100 . ?
N4 C8 1.357(7) . ?
N4 C9 1.411(7) . ?
N8 C24 1.477(8) . ?
N8 C23 1.488(8) . ?
N8 H5C 0.9100 . ?
N10 C34 1.485(8) . ?
N10 C33 1.496(8) . ?
N10 H1A 0.9100 . ?
C9 C10 1.402(8) . ?
C9 C14 1.409(8) . ?
O1 C8 1.218(7) . ?
C7 C6 1.397(8) . ?
C7 C8 1.494(8) . ?
C14 C13 1.397(8) . ?
C3 C4 1.392(9) . ?
C3 H3A 0.9300 . ?
C20 C19 1.383(8) . ?
C20 H20A 0.9300 . ?
C16 C17 1.389(8) . ?
C16 C15 1.491(8) . ?
N9 C21 1.421(9) 2_665 ?
N9 C24 1.436(9) . ?
N9 C25 1.470(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
N12 C33 1.429(9) 2_566 ?
N12 C36 1.457(9) . ?
N12 C37 1.467(9) . ?
O2 C15 1.229(8) . ?
C23 C22 1.528(10) . ?
C23 H23B 0.9700 . ?
C23 H23A 0.9700 . ?
C19 C18 1.359(10) . ?
C19 H19A 0.9300 . ?
C35 C34 1.517(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C17 C18 1.366(10) . ?
C17 H17A 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 N9 1.421(9) 2_665 ?
C21 H21B 0.9700 . ?
C21 H21A 0.9700 . ?
C18 H18A 0.9300 . ?
C25 C26 1.515(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C6 C5 1.373(10) . ?
C6 H6A 0.9300 . ?
C10 C11 1.377(10) . ?
C10 H10A 0.9300 . ?
C13 C12 1.388(10) . ?
C13 H13A 0.9300 . ?
C4 C5 1.360(10) . ?
C4 H4A 0.9300 . ?
C37 C38 1.429(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C5 H5A 0.9300 . ?
C27 C28 1.361(12) . ?
C27 C32 1.363(11) . ?
C27 C26 1.498(11) . ?
C33 N12 1.429(9) 2_566 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C38 C39 1.535(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C11 C12 1.375(11) . ?
C11 H11A 0.9300 . ?
C41 C42 1.328(15) . ?
C41 C40 1.392(13) . ?
C41 H41A 0.9300 . ?
C40 C39 1.372(12) . ?
C40 H40A 0.9300 . ?
C12 H12A 0.9300 . ?
C32 C31 1.344(14) . ?
C32 H32A 0.9300 . ?
C26 H26B 0.9700 . ?
C26 H26A 0.9700 . ?
C29 C30 1.369(17) . ?
C29 C28 1.379(14) . ?
C29 H29A 0.9300 . ?
C28 H28A 0.9300 . ?
C39 C44 1.309(14) . ?
C42 C43 1.308(18) . ?
C42 H42A 0.9300 . ?
C43 C44 1.387(16) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C30 C31 1.353(17) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C46 N13 0.86(10) . ?
C46 C45 1.50(7) . ?
N14 C48 0.98(2) . ?
C48 C47 1.59(3) . ?
